ChemSpider 2D Image | 4-(Trifluoromethylthio)phenyl isocyanate | C8H4F3NOS

4-(Trifluoromethylthio)phenyl isocyanate

  • Molecular FormulaC8H4F3NOS
  • Average mass219.184 Da
  • Monoisotopic mass218.996567 Da
  • ChemSpider ID2015191

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Isocyanato-4-[(trifluormethyl)sulfanyl]benzol [German] [ACD/IUPAC Name]
1-Isocyanato-4-[(trifluoromethyl)sulfanyl]benzene [ACD/IUPAC Name]
1-Isocyanato-4-[(trifluorométhyl)sulfanyl]benzène [French] [ACD/IUPAC Name]
24032-84-6 [RN]
4-(Trifluoromethylthio)phenyl isocyanate
4-Isocyanatophenyl trifluoromethyl sulfide
Benzene, 1-isocyanato-4-[(trifluoromethyl)thio]- [ACD/Index Name]
(4-isocyanatophenyl)(trifluoromethyl)sulfane
[24032-84-6] [RN]
1-[4-(trifluoromethylthio)phenyl]ethanone
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00036025 [DBID]
487341_ALDRICH [DBID]
ZINC02243604 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 174.6±40.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 59.4±27.3 °C
Index of Refraction: 1.508
Molar Refractivity: 48.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 309.88
ACD/KOC (pH 5.5): 2112.53
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 309.88
ACD/KOC (pH 7.4): 2112.53
Polar Surface Area: 55 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 35.4±7.0 dyne/cm
Molar Volume: 163.4±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.118  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.749
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.485 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Isocyanates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.491E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -2.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1228
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2018  (months      )
   Biowin4 (Primary Survey Model) :   3.2571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1451
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  14.8 Pa (0.111 mm Hg)
  Log Koa (Koawin est  ): 6.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-007 
       Octanol/air (Koa) model:  1.63E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-006 
       Mackay model           :  1.62E-005 
       Octanol/air (Koa) model:  0.00013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7899 E-12 cm3/molecule-sec
      Half-Life =     0.776 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.216E+004
      Log Koc:  4.085 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.503 (BCF = 318.3)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.74  hours
    Half-Life from Model Lake :      317.7  hours   (13.24 days)

 Removal In Wastewater Treatment:
    Total removal:              39.19  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.12  percent
    Total to Air:                1.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.533           18.6         1000       
   Water     10.7            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  4.72            1.3e+004     0          
     Persistence Time: 1.63e+003 hr

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